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41 #define DFT_MAX_BLLEN 192
69 int nblcnt,
int (*iblcks)[2],
ergo_real coeffList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:72
static const real gu
Definition: fun-pz81.c:68
Definition of the main floating-point datatype used; the ergo_real type.
int noOfBasisFuncs
Definition: basisinfo.h:120
static void get_bf_vals(int nvclen, ergo_real *gao, const ergo_real(*pa)[3], const ergo_real *pa2, const BasisInfoStruct &bis, const ShellSpecStruct &currShell)
Definition: aos.cc:52
int noOfBasisFuncs
Definition: basisinfo.h:80
#define DFT_MAX_BLLEN
Limit for the number of grid point batch length.
Definition: aos.h:41
double ergo_real
Definition: realtype.h:69
int shellType
Definition: basisinfo.h:78
Treal template_blas_exp(Treal x)
Definition: basisinfo.h:71
void dft_get_orbs(int nvclen, ergo_real *gao, const ergo_real(*coor)[3], int nblcnt, int(*iblcks)[2], int nder, const BasisInfoStruct &bis)
Computes values of basis functions at specified points in space.
Definition: aos.cc:193
ergo_real centerCoords[3]
Definition: basisinfo.h:76
Definition: basisinfo.h:112
ergo_real exponentList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:73
char monomialInts[4]
Definition: integral_info.h:65
void dft_get_orbs(int nvclen, ergo_real *gao, const ergo_real(*coor)[3], int nblcnt, int(*iblcks)[2], int nder, const BasisInfoStruct &bis)
Computes values of basis functions at specified points in space.
Definition: aos.cc:193
Definition: integral_info.h:63
int noOfContr
Definition: basisinfo.h:77
static void get_bf_vals_derivs(int nvclen, ergo_real *gao, const ergo_real(*pa)[3], const ergo_real *pa2, const BasisInfoStruct &bis, const ShellSpecStruct &currShell)
Definition: aos.cc:118
ergo_real coeff
Definition: integral_info.h:64
Code for setting up basis functions starting from shells.
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
int startIndexInMatrix
Definition: basisinfo.h:81
basis_func_term_struct poly[MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY]
Definition: basisinfo.h:96